Crack-tip cleavage/dislocation emission competition behaviors/mechanisms in magnesium: ALEFM prediction and atomic simulation

Structural properties and reliability of materials can be improved by increasing fracture toughness. At the atomic scale, the fracture is a material separation process, and the fracture toughness of materials is associated with the atomic-scale crack-tip behaviors/mechanisms. The crack-tip behaviors are relevant to the energy state of atoms in the system. Atomic thermal oscillation increases with increasing temperature, which may affect/alter the crack tip behaviors. This work is the first to investigate the temperature-dependent crack-tip cleavage/dislocation emitting competition in magnesium (Mg) using anisotropic linear elastic fracture mechanics theory, Density Functional Theory (DFT), and atomic simulation. Crack-tip behaviors are examined using a specially designed ‘K-field’ loads model. DFT calculations show that a single crystal system with lower entropy and higher Gibbs free energy implies stronger interatomic bonding that favors a higher K_Ic. Changes in the stress distribution initiate a brittle-ductile transition in crack-tip behavior. The ductile crack tip can be blunted by continuous crack-tip dislocations nucleation/slip, and the evolution of the ductile crack-tip geometry from sharp to semicircular structure significantly decreases the stress concentration at the crack tip. A new criterion of the crack-tip force vector is established, which reasonably explains the geometrical evolution of ductile crack tip where the angle θ between the crack plane and the slip plane is 0^∘<θ<90^∘ and θ=90^∘. This work expands the atomic-scale brittle/ductile crack-tip behaviors/mechanisms of Mg, which provides a reference for crack-tip behavior analysis in engineering research.